Title
On the NICS limitations to predict local and global current pathways in polycyclic systems
Date Issued
14 May 2021
Access level
metadata only access
Resource Type
journal article
Author(s)
Inostroza D.
García V.
Yañez O.
Vásquez-Espinal A.
Pino-Rios R.
Báez-Grez R.
Tiznado W.
Publisher(s)
Royal Society of Chemistry
Abstract
Here, we analyze the possibility of predicting local and global current densities in a series of bicyclic hydrocarbons with 4n and 4n + 2 π-electrons from the nucleus-independent chemical shifts (NICS) computations. Our results show that although it is possible to establish the net current flows through C-C bonds, it is impossible to predict all the local and global weak current density flows. Thus, for polycyclic systems, it is essential to analyze magnetically induced current densities in conjunction with NICS measurements, or with induced magnetic fields, to have an adequate representation of the molecules' magnetic behavior and their relationship with the aromaticity phenomenon.
Start page
8345
End page
8351
Volume
45
Issue
18
Language
English
OCDE Knowledge area
Química
Scopus EID
2-s2.0-85105844510
Source
New Journal of Chemistry
ISSN of the container
11440546
Source funding
Fondo Nacional de Desarrollo Científico y Tecnológico
Sources of information: Directorio de Producción Científica Scopus